2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

C26H21ClN6O4 — CID 156898537

About 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898537) has the molecular formula C26H21ClN6O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898537
• Molecular Formula: C26H21ClN6O4
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• SMILES: CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(C)ccc3o2)N1
• InChI: InChI=1S/C26H21ClN6O4/c1-13-7-8-19-18(11-13)30-26(37-19)33-25-29-14(2)21(22(32-25)16-5-3-4-6-17(16)27)23(34)31-20-12-15(24(35)36)9-10-28-20/h3-12,22H,1-2H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)
• InChIKey: HMJRFZSVVCIFKU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 141.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898537) is 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(C)ccc3o2)N1.

What is the InChIKey of 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The InChIKey is HMJRFZSVVCIFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4/c1-13-7-8-19-18(11-13)30-26(37-19)33-25-29-14(2)21(22(32-25)16-5-3-4-6-17(16)27)23(34)31-20-12-15(24(35)36)9-10-28-20/h3-12,22H,1-2H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33).

What are the key properties of 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 516.95 g/mol, XLogP of 4.91, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 156898537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).